(1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-13'-hydroxy-6',10'-dimethyl-17'-(5-methylthiophene-2-carbonyl)-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one

C40H43NO4S — CID 6728800

IUPAC(1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-13'-hydroxy-6',10'-dimethyl-17'-(5-methylthiophene-2-carbonyl)-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
SMILESCc1ccc(C(=O)C2=C[C@@]34C=C[C@@]25[C@@H]2CC[C@@]6(CN(Cc7cccc8ccccc78)C(=O)O6)[C@@]2(C)CC[C@@H]5[C@@]3(C)CC[C@H](O)C4)s1
InChIInChI=1S/C40H43NO4S/c1-25-11-12-31(46-25)34(43)30-22-38-19-20-40(30)32(36(38,2)16-13-28(42)21-38)14-17-37(3)33(40)15-18-39(37)24-41(35(44)45-39)23-27-9-6-8-26-7-4-5-10-29(26)27/h4-12,19-20,22,28,32-33,42H,13-18,21,23-24H2,1-3H3/t28-,32+,33+,36+,37-,38-,39+,40+/m0/s1
InChIKeyJDXCWHAWUHNKSG-XZQCDLRFSA-N
MW633.85 g/mol
LogP8.64
Rot. Bonds4

About (1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-13'-hydroxy-6',10'-dimethyl-17'-(5-methylthiophene-2-carbonyl)-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one

(1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-13'-hydroxy-6',10'-dimethyl-17'-(5-methylthiophene-2-carbonyl)-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one (PubChem CID 6728800) has the molecular formula C40H43NO4S and a molecular weight of 633.85 g/mol. Its IUPAC name is (1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-13'-hydroxy-6',10'-dimethyl-17'-(5-methylthiophene-2-carbonyl)-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one.

Molecular Properties

Compound Name(1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-13'-hydroxy-6',10'-dimethyl-17'-(5-methylthiophene-2-carbonyl)-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
PubChem CID6728800
Molecular FormulaC40H43NO4S
Molecular Weight633.85 g/mol
Exact Mass633.29
IUPAC Name(1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-13'-hydroxy-6',10'-dimethyl-17'-(5-methylthiophene-2-carbonyl)-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
SMILESCc1ccc(C(=O)C2=C[C@@]34C=C[C@@]25[C@@H]2CC[C@@]6(CN(Cc7cccc8ccccc78)C(=O)O6)[C@@]2(C)CC[C@@H]5[C@@]3(C)CC[C@H](O)C4)s1
InChIInChI=1S/C40H43NO4S/c1-25-11-12-31(46-25)34(43)30-22-38-19-20-40(30)32(36(38,2)16-13-28(42)21-38)14-17-37(3)33(40)15-18-39(37)24-41(35(44)45-39)23-27-9-6-8-26-7-4-5-10-29(26)27/h4-12,19-20,22,28,32-33,42H,13-18,21,23-24H2,1-3H3/t28-,32+,33+,36+,37-,38-,39+,40+/m0/s1
InChIKeyJDXCWHAWUHNKSG-XZQCDLRFSA-N
XLogP8.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.85
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-13'-hydroxy-6',10'-dimethyl-17'-(5-methylthiophene-2-carbonyl)-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-13'-hydroxy-6',10'-dimethyl-17'-(5-methylthiophene-2-carbonyl)-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one?
The IUPAC name of (1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-13'-hydroxy-6',10'-dimethyl-17'-(5-methylthiophene-2-carbonyl)-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one (CID 6728800) is (1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-13'-hydroxy-6',10'-dimethyl-17'-(5-methylthiophene-2-carbonyl)-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one.
What is the SMILES notation for (1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-13'-hydroxy-6',10'-dimethyl-17'-(5-methylthiophene-2-carbonyl)-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one?
The canonical SMILES for (1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-13'-hydroxy-6',10'-dimethyl-17'-(5-methylthiophene-2-carbonyl)-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one is Cc1ccc(C(=O)C2=C[C@@]34C=C[C@@]25[C@@H]2CC[C@@]6(CN(Cc7cccc8ccccc78)C(=O)O6)[C@@]2(C)CC[C@@H]5[C@@]3(C)CC[C@H](O)C4)s1.
What is the InChIKey of (1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-13'-hydroxy-6',10'-dimethyl-17'-(5-methylthiophene-2-carbonyl)-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one?
The InChIKey is JDXCWHAWUHNKSG-XZQCDLRFSA-N. The full InChI is InChI=1S/C40H43NO4S/c1-25-11-12-31(46-25)34(43)30-22-38-19-20-40(30)32(36(38,2)16-13-28(42)21-38)14-17-37(3)33(40)15-18-39(37)24-41(35(44)45-39)23-27-9-6-8-26-7-4-5-10-29(26)27/h4-12,19-20,22,28,32-33,42H,13-18,21,23-24H2,1-3H3/t28-,32+,33+,36+,37-,38-,39+,40+/m0/s1.
What are the key properties of (1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-13'-hydroxy-6',10'-dimethyl-17'-(5-methylthiophene-2-carbonyl)-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one?
(1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-13'-hydroxy-6',10'-dimethyl-17'-(5-methylthiophene-2-carbonyl)-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one has a molecular weight of 633.85 g/mol, XLogP of 8.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-13'-hydroxy-6',10'-dimethyl-17'-(5-methylthiophene-2-carbonyl)-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one is sourced from PubChem (CID 6728800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).